N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide

C14H12BrFN2O — CID 63254166

IUPACN-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide
SMILESNCc1cccc(NC(=O)c2ccc(Br)c(F)c2)c1
InChIInChI=1S/C14H12BrFN2O/c15-12-5-4-10(7-13(12)16)14(19)18-11-3-1-2-9(6-11)8-17/h1-7H,8,17H2,(H,18,19)
InChIKeyNJWUQNFITJWJQS-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.30
Rot. Bonds3

About N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide

N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide (PubChem CID 63254166) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide
PubChem CID63254166
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC NameN-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide
SMILESNCc1cccc(NC(=O)c2ccc(Br)c(F)c2)c1
InChIInChI=1S/C14H12BrFN2O/c15-12-5-4-10(7-13(12)16)14(19)18-11-3-1-2-9(6-11)8-17/h1-7H,8,17H2,(H,18,19)
InChIKeyNJWUQNFITJWJQS-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)phenyl]-3-bromo-4-fluorobenzamide
CID 103804951
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzamide
CID 55167424
4-bromo-N-(3-cyanophenyl)-3-fluorobenzamide
CID 47421832
N-[3-(aminomethyl)phenyl]-3-hydroxybenzamide
CID 16772041
N-[3-(aminomethyl)phenyl]-4-ethylbenzamide
CID 18072148
N-[3-(aminomethyl)phenyl]-3-fluoro-5-methylbenzamide
CID 112701135
3-(aminomethyl)-N-(3-carbamoylphenyl)benzamide
CID 102978279
N-[3-(chloromethyl)phenyl]-3,4-difluorobenzamide
CID 114293187
3-amino-4-bromo-N-(3-ethylphenyl)benzamide
CID 61090789
N-[3-(aminomethyl)phenyl]-5-bromopyridine-3-carboxamide
CID 55168003
4-bromo-N-(4-bromo-3-ethylphenyl)-3-fluorobenzamide;ethane
CID 165118072

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide (CID 63254166) is N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide is NCc1cccc(NC(=O)c2ccc(Br)c(F)c2)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide?
The InChIKey is NJWUQNFITJWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c15-12-5-4-10(7-13(12)16)14(19)18-11-3-1-2-9(6-11)8-17/h1-7H,8,17H2,(H,18,19).
What are the key properties of N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide?
N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide has a molecular weight of 323.17 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide is sourced from PubChem (CID 63254166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).